Geometry & MOs

Info

ID:	326251
PubChem CID:	126687235
Reduced:	NOC15H29 (1)
Stoich.:	ABC15D29 (1)
Weight, g/mol:	449.174229
ΔH_f, kcal/mol:	-98.04
Dipole, Da:	3.8
IP(EA), eV:	-9.69(1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-propan-2-ylmorpholine-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)CC(C)(C)C1CCCCC1NC=O

DOS

IR

Vibrations